About N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one
N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one (PubChem CID 160807641) has the molecular formula C143H177F5N24O18S
and a molecular weight of 2647.20 g/mol. Its IUPAC name is N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one.
Frequently Asked Questions
What is the IUPAC name of N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one?
The IUPAC name of N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one (CID 160807641) is N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one.
What is the SMILES notation for N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one?
The canonical SMILES for N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one is CC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)c2ncnn2C)nc1C(C)C.CCn1nccc1N(C)c1nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(C)=O)c(-c2ccc(F)cc2)c1C.CCn1nccc1N(c1nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(C)=O)c(-c2ccc(F)cc2)c1C)S(C)(=O)=O.CCn1nccc1Nc1nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(C)=O)c(-c2ccc(F)cc2)c1C.COc1ccc(CN(c2nc(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(C)=O)c(C(C)C)n2)c2ncnn2C)cc1.
What is the InChIKey of N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one?
The InChIKey is SDWZVIAOVDTSPM-UVMFEQIESA-N. The full InChI is InChI=1S/C32H37FN6O4.C29H37FN4O5S.C29H37FN4O3.C28H35FN4O3.C25H31FN6O3/c1-20(2)29-28(15-12-25(41)17-26(42)16-21(3)40)30(23-8-10-24(33)11-9-23)37-31(36-29)39(32-34-19-35-38(32)4)18-22-6-13-27(43-5)14-7-22;1-7-33-26(14-15-31-33)34(40(6,38)39)29-20(5)27(21-8-10-22(30)11-9-21)25(28(32-29)18(2)3)13-12-23(36)17-24(37)16-19(4)35;1-7-34-26(14-15-31-34)33(6)29-20(5)27(21-8-10-22(30)11-9-21)25(28(32-29)18(2)3)13-12-23(36)17-24(37)16-19(4)35;1-6-33-25(13-14-30-33)31-28-19(5)26(20-7-9-21(29)10-8-20)24(27(32-28)17(2)3)12-11-22(35)16-23(36)15-18(4)34;1-15(2)22-21(11-10-19(34)13-20(35)12-16(3)33)23(17-6-8-18(26)9-7-17)30-24(29-22)31(4)25-27-14-28-32(25)5/h6-15,19-20,25-26,41-42H,16-18H2,1-5H3;8-15,18,23-24,36-37H,7,16-17H2,1-6H3;8-15,18,23-24,36-37H,7,16-17H2,1-6H3;7-14,17,22-23,35-36H,6,15-16H2,1-5H3,(H,31,32);6-11,14-15,19-20,34-35H,12-13H2,1-5H3/b15-12+;2*13-12+;12-11+;11-10+/t25-,26+;2*23-,24+;22-,23+;19-,20+/m11111/s1.
What are the key properties of N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one?
N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one has a molecular weight of 2647.20 g/mol, XLogP of 23.92, 57 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E,3S,5R)-3,5-dihydroxy-7-oxooct-1-enyl]-4-(4-fluorophenyl)-3-methyl-6-propan-2-yl-2-pyridinyl]-N-(2-ethylpyrazol-3-yl)methanesulfonamide;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)amino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[6-[(2-ethylpyrazol-3-yl)-methylamino]-4-(4-fluorophenyl)-5-methyl-2-propan-2-yl-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one;(E,4R,6S)-8-[4-(4-fluorophenyl)-2-[methyl-(2-methyl-1,2,4-triazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-4,6-dihydroxyoct-7-en-2-one is sourced from PubChem (CID 160807641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).